4-methyl-7-({methyl[2-(morpholin-4-yl)propyl]amino}methyl)-2H-chromen-2-one

• ChemBase编号: 762592
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(CC(N1CCOCC1)C)C)C
• Canonical SMILES: CN(CC(N1CCOCC1)C)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H26N2O3/c1-14-10-19(22)24-18-11-16(4-5-17(14)18)13-20(3)12-15(2)21-6-8-23-9-7-21/h4-5,10-11,15H,6-9,12-13H2,1-3H3
• InChIKey: BWIQMFLTYKVJHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-({methyl[2-(morpholin-4-yl)propyl]amino}methyl)-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-({methyl[2-(morpholin-4-yl)propyl]amino}methyl)chromen-2-one
• 别名: 4-methyl-7-{[methyl(2-morpholin-4-ylpropyl)amino]methyl}-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8784976
• LogD (pH = 7.4): 0.802524
• Log P: 2.24087
• 摩尔折射率: 95.8857 cm^3
• 极化性: 37.12488 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.33
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5